1,19-diazoniatricyclo[32.3.1.115,19]nonatriaconta-1(37),15(39),16,18,34(38),35-hexaene;bis(2,2,2-trifluoroacetate)

C41H62F6N2O4 — CID 10417667

IUPAC1,19-diazoniatricyclo[32.3.1.115,19]nonatriaconta-1(37),15(39),16,18,34(38),35-hexaene;bis(2,2,2-trifluoroacetate)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1cc2c[n+](c1)CCCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCCC2
InChIInChI=1S/C37H62N2.2C2HF3O2/c1-2-6-10-14-18-22-30-38-32-25-29-37(35-38)27-21-17-13-9-5-3-7-11-15-19-23-31-39-33-24-28-36(34-39)26-20-16-12-8-4-1;2*3-2(4,5)1(6)7/h24-25,28-29,32-35H,1-23,26-27,30-31H2;2*(H,6,7)/q+2;;/p-2
InChIKeyAFQMMVVVVOCUMV-UHFFFAOYSA-L
MW760.95 g/mol
LogP8.63
Rot. Bonds

About 1,19-diazoniatricyclo[32.3.1.115,19]nonatriaconta-1(37),15(39),16,18,34(38),35-hexaene;bis(2,2,2-trifluoroacetate)

1,19-diazoniatricyclo[32.3.1.115,19]nonatriaconta-1(37),15(39),16,18,34(38),35-hexaene;bis(2,2,2-trifluoroacetate) (PubChem CID 10417667) has the molecular formula C41H62F6N2O4 and a molecular weight of 760.95 g/mol. Its IUPAC name is 1,19-diazoniatricyclo[32.3.1.115,19]nonatriaconta-1(37),15(39),16,18,34(38),35-hexaene;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name1,19-diazoniatricyclo[32.3.1.115,19]nonatriaconta-1(37),15(39),16,18,34(38),35-hexaene;bis(2,2,2-trifluoroacetate)
PubChem CID10417667
Molecular FormulaC41H62F6N2O4
Molecular Weight760.95 g/mol
Exact Mass760.46
IUPAC Name1,19-diazoniatricyclo[32.3.1.115,19]nonatriaconta-1(37),15(39),16,18,34(38),35-hexaene;bis(2,2,2-trifluoroacetate)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1cc2c[n+](c1)CCCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCCC2
InChIInChI=1S/C37H62N2.2C2HF3O2/c1-2-6-10-14-18-22-30-38-32-25-29-37(35-38)27-21-17-13-9-5-3-7-11-15-19-23-31-39-33-24-28-36(34-39)26-20-16-12-8-4-1;2*3-2(4,5)1(6)7/h24-25,28-29,32-35H,1-23,26-27,30-31H2;2*(H,6,7)/q+2;;/p-2
InChIKeyAFQMMVVVVOCUMV-UHFFFAOYSA-L
XLogP8.63
TPSA88.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.95
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,19-diazoniatricyclo[32.3.1.115,19]nonatriaconta-1(37),15(39),16,18,34(38),35-hexaene;bis(2,2,2-trifluoroacetate)?
The IUPAC name of 1,19-diazoniatricyclo[32.3.1.115,19]nonatriaconta-1(37),15(39),16,18,34(38),35-hexaene;bis(2,2,2-trifluoroacetate) (CID 10417667) is 1,19-diazoniatricyclo[32.3.1.115,19]nonatriaconta-1(37),15(39),16,18,34(38),35-hexaene;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for 1,19-diazoniatricyclo[32.3.1.115,19]nonatriaconta-1(37),15(39),16,18,34(38),35-hexaene;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for 1,19-diazoniatricyclo[32.3.1.115,19]nonatriaconta-1(37),15(39),16,18,34(38),35-hexaene;bis(2,2,2-trifluoroacetate) is O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1cc2c[n+](c1)CCCCCCCCCCCCCCc1ccc[n+](c1)CCCCCCCCCCCCC2.
What is the InChIKey of 1,19-diazoniatricyclo[32.3.1.115,19]nonatriaconta-1(37),15(39),16,18,34(38),35-hexaene;bis(2,2,2-trifluoroacetate)?
The InChIKey is AFQMMVVVVOCUMV-UHFFFAOYSA-L. The full InChI is InChI=1S/C37H62N2.2C2HF3O2/c1-2-6-10-14-18-22-30-38-32-25-29-37(35-38)27-21-17-13-9-5-3-7-11-15-19-23-31-39-33-24-28-36(34-39)26-20-16-12-8-4-1;2*3-2(4,5)1(6)7/h24-25,28-29,32-35H,1-23,26-27,30-31H2;2*(H,6,7)/q+2;;/p-2.
What are the key properties of 1,19-diazoniatricyclo[32.3.1.115,19]nonatriaconta-1(37),15(39),16,18,34(38),35-hexaene;bis(2,2,2-trifluoroacetate)?
1,19-diazoniatricyclo[32.3.1.115,19]nonatriaconta-1(37),15(39),16,18,34(38),35-hexaene;bis(2,2,2-trifluoroacetate) has a molecular weight of 760.95 g/mol, XLogP of 8.63, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,19-diazoniatricyclo[32.3.1.115,19]nonatriaconta-1(37),15(39),16,18,34(38),35-hexaene;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 10417667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).